Theoretical Exploration of the Physical-Chemical Properties of Divalent (np 2) Cation Mixing in Double Cs2AgBiBr6 Perovskite
Iván Ornelas-Cruz, Ramiro M. dos Santos, Matheus P. Lima, Juarez L. F. Da Silva
TL;DR
This paper explores how mixing different cations in a lead-free perovskite material affects its stability and electronic properties.
Contribution
The study introduces a theoretical framework for optimizing lead-free perovskites using heterovalent substitution to enhance optoelectronic performance.
Findings
Mixed-halide perovskites show high structural flexibility and entropy-driven stabilization.
Larger cations reduce octahedral distortions and promote lattice symmetry.
Sn- and Pb-rich compositions are energetically favored for better stability.
Abstract
Lead-free halide double perovskites have emerged as promising alternatives to conventional lead-based materials for photovoltaic applications, as they combine environmental compatibility with structural stability. However, their indirect band gaps limit optoelectronic performance, motivating compositional and structural optimization to achieve higher efficiency. In this work, we used density functional theory calculations to investigate complex mixed-halide double perovskites with general composition Cs2Ag x Bi x B y B' z Br6, where B,B′ = Ge, Sn, or Pb. By coupling electronic-structure calculations with high-throughput stress-tensor optimizations across thousands of configurations, we identified the energetic and structural principles governing their stability and electronic properties. The results revealed a narrow energy distribution, indicating high structural flexibility and…
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Taxonomy
TopicsPerovskite Materials and Applications · Heusler alloys: electronic and magnetic properties · Thermal Expansion and Ionic Conductivity